DFT and AIMD studies of SnFe2O4 as a promising anode for Li-ion batteries

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Samira Ait Bahadou , Zouhir Mansouri , Ahmed Al-Shami , Hamid Ez-Zahraouy , Omar Mounkachi
{"title":"DFT and AIMD studies of SnFe2O4 as a promising anode for Li-ion batteries","authors":"Samira Ait Bahadou ,&nbsp;Zouhir Mansouri ,&nbsp;Ahmed Al-Shami ,&nbsp;Hamid Ez-Zahraouy ,&nbsp;Omar Mounkachi","doi":"10.1016/j.jpcs.2024.112434","DOIUrl":null,"url":null,"abstract":"<div><div>Tin ferrite (SnFe<sub>2</sub>O<sub>4</sub>) is considered as a perspective lithium ion battery anode, owing to its low cost, large theoretical capacity, low toxicity, structural stability, and easy synthesis method. Prior research has been done on the performance of lithium storage in SnFe<sub>2</sub>O<sub>4</sub>. However, the electrochemical processes that take place during the lithiation-delithiation cycle of LIBs have not been explained in depth yet. In order to understand the discharge mechanism in the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> anode (x = 0 to 2), we systematically investigated its electrochemical characteristics, structural and electronic properties, average formation energies, open-circuit voltages, diffusion coefficient, and volume expansion using density functional theory. According to our calculations, an increase in Li concentration x up to 1.125 leads to enhanced stability of the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> systems. During this process, Li<span><math><msup><mrow></mrow><mrow><mo>+</mo></mrow></msup></math></span> ions prefer to be intercalated at the octahedral 16c sites, inducing the displacement of Sn<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span> ions from tetrahedral sites 8a to 16c and 48f sites. However, for 1.125 <span><math><mo>&lt;</mo></math></span> x <span><math><mo>&lt;</mo></math></span> 2, lithium ions tend to occupy the less stable sites 48f , which reduces the stability of Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> systems.</div><div>Additionally, the calculated lithium intercalation voltage for full lithiation Li<sub>1.125</sub>SnFe<sub>2</sub>O<sub>4</sub> is equal to 1.5 V, and the distortion of the Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>SnFe<sub>2</sub>O<sub>4</sub> system occurs at a voltage of 0.75 V, which is in well agreement with experimental results. The Li-coefficient diffusion on SnFe<sub>2</sub>O<sub>4</sub> at 300 K is calculated by ab initio molecular dynamic simulation and equal to 8.22 × 10<sup>−8</sup> cm<sup>2</sup>/s, which indicates the excellent mobility of Li ions in SnFe<sub>2</sub>O<sub>4</sub>. Considering all these results, we can suggest SnFe<sub>2</sub>O<sub>4</sub> as a promising negative electrode material for lithium-ion batteries.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"198 ","pages":"Article 112434"},"PeriodicalIF":4.3000,"publicationDate":"2024-11-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Physics and Chemistry of Solids","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0022369724005699","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

Tin ferrite (SnFe2O4) is considered as a perspective lithium ion battery anode, owing to its low cost, large theoretical capacity, low toxicity, structural stability, and easy synthesis method. Prior research has been done on the performance of lithium storage in SnFe2O4. However, the electrochemical processes that take place during the lithiation-delithiation cycle of LIBs have not been explained in depth yet. In order to understand the discharge mechanism in the LixSnFe2O4 anode (x = 0 to 2), we systematically investigated its electrochemical characteristics, structural and electronic properties, average formation energies, open-circuit voltages, diffusion coefficient, and volume expansion using density functional theory. According to our calculations, an increase in Li concentration x up to 1.125 leads to enhanced stability of the LixSnFe2O4 systems. During this process, Li+ ions prefer to be intercalated at the octahedral 16c sites, inducing the displacement of Sn2+ ions from tetrahedral sites 8a to 16c and 48f sites. However, for 1.125 < x < 2, lithium ions tend to occupy the less stable sites 48f , which reduces the stability of LixSnFe2O4 systems.
Additionally, the calculated lithium intercalation voltage for full lithiation Li1.125SnFe2O4 is equal to 1.5 V, and the distortion of the LixSnFe2O4 system occurs at a voltage of 0.75 V, which is in well agreement with experimental results. The Li-coefficient diffusion on SnFe2O4 at 300 K is calculated by ab initio molecular dynamic simulation and equal to 8.22 × 10−8 cm2/s, which indicates the excellent mobility of Li ions in SnFe2O4. Considering all these results, we can suggest SnFe2O4 as a promising negative electrode material for lithium-ion batteries.
将 SnFe2O4 用作锂离子电池阳极的 DFT 和 AIMD 研究
锡铁氧体(SnFe2O4)因其成本低、理论容量大、毒性低、结构稳定、合成方法简便等优点,被认为是锂离子电池负极的前景看好的材料。关于 SnFe2O4 的储锂性能,此前已有研究。然而,锂电池在锂化-退锂循环过程中发生的电化学过程尚未得到深入解释。为了了解 LixSnFe2O4 阳极(x = 0 至 2)的放电机制,我们利用密度泛函理论系统地研究了其电化学特性、结构和电子特性、平均形成能、开路电压、扩散系数和体积膨胀。根据我们的计算,锂浓度 x 增加到 1.125 时,LixSnFe2O4 系统的稳定性会增强。在这一过程中,Li+ 离子更倾向于在八面体 16c 位点插层,从而导致 Sn2+ 离子从四面体 8a 位点移至 16c 和 48f 位点。此外,计算得出的全锂化 Li1.125SnFe2O4 的锂插层电压等于 1.5 V,而 LixSnFe2O4 体系的畸变发生在电压为 0.75 V 时,这与实验结果十分吻合。通过ab initio分子动力学模拟计算,300 K时锂离子在SnFe2O4上的扩散系数为8.22 × 10-8 cm2/s,这表明锂离子在SnFe2O4中具有极佳的迁移率。综上所述,我们认为 SnFe2O4 是一种很有前途的锂离子电池负极材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信